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The Interplay of Inter- and Intramolecular Hydrogen Bonding in Ether Alcohols Related to n-Octanol [PDF]
Moleculesn-Octanol and related ether alcohols are studied via molecular dynamics (MD) simulations using the two classical all-atom force fields OPLS-AA and CHARMM. The ether alcohols studied possess one ether functionality separated by varying n carbon atoms from
Markus M. Hoffmann +2 more
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A quantum chemical study of the interaction of carboxylic acids with DMSO
Mongolian Journal of Chemistry, 2022 Quantum chemical computational methods, which use quantum mechanics and molecular dynamics theory, have developed rapidly in the past few decades, and quantum chemical computation has penetrated almost all fields of chemistry.
Mu Ren +3 more
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Factors affecting the refractive index of amino acid-based deep eutectic solvents
Chemical Thermodynamics and Thermal Analysis, 2021 Effect of hydrogen-bonding donor, hydrogen-bonding acceptor, mole ratio, components and temperature on the refractive index of amino acid-based DESs is investigated.
Yu Chen +8 more
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Intramolecular Hydrogen Bonding 2021
Molecules, 2021 Undoubtedly, hydrogen bonds occupy a leading place in the rich world of intermolecular interactions [...]
Mirosław Jabłoński
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Elucidation of Charge Contribution in Iridium-Chelated Hydrogen-Bonding Systems
Frontiers in Chemistry, 2021 We present two iridium complexes 1H+ and 2H+ that contain cationic ligands to extend the knowledge of charge-assisted hydrogen bonding (CAHB), which counts among the strongest non-covalent bonding interactions.
Barbora Balónová, Barry A. Blight
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Molecules, 2023 The Topical Collection “Hydrogen Bonds” is a continuation of the previous Special Issue “Intramolecular Hydrogen Bonding 2021” [...]
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Acta Crystallographica Section E: Crystallographic Communications, 2022 The structure of the title compound, 2C18H19ClN4O·HCl or (CNO)2·HCl (C36H39Cl3N8O2), at 100 K has tetragonal (I4/m) symmetry. The dihedral angle between the benzene rings of the fused ring system of the CNO molecule is 40.08 (6)° and the equivalent angle
Phillip L. van der Peet +5 more
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Compact phases of polymers with hydrogen bonding [PDF]
, 2003 We propose an off-lattice model for a self-avoiding homopolymer chain with two different competing attractive interactions, mimicking the hydrophobic effect and the hydrogen bond formation respectively. By means of Monte Carlo simulations, we are able to
A.D. Sokal +17 more
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IUCrData, 2022 In the title compound (systematic name: 3,8-diamino-5-ethyl-6-phenylphenanthridin-5-ium 2,2,3,3,4,4,4-heptafluorobutyrate), C21H20N3+·C4F7O2−, two ethidium ions, C21H20N3+ form a dimerized structure due to π–π interactions, even though they are ...
Runa Shimazaki, Masaaki Sadakiyo
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Single crystal X-ray structural dataset of 1,2,4-dithiazolium tetrafluoroborate
Data in Brief, 2022 Herein, we present the crystallographic dataset of 1,2,4-dithiazolium tetrafluoroborate. Single crystal X-ray structural analysis evidences that the 1,2,4-dithiazolium ring is almost planar. The 1,2,4-dithiazolium and tetrafluoroborate ions contribute in
Balasubramaniam Arul Prakasam +4 more
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